MMsINC Database Search


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MMsINC code: MMs02177584

Type: Neutral
Formula: C₇H₆N₂O₅

SMILES:

O(C(=O)c1c[n+]([O-])ccc1[N+](=O)[O-])C

InChI:

InChI=1/C7H6N2O5/c1-14-7(10)5-4-8(11)3-2-6(5)9(12)13/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9827 kcal/mol

Physical Properties
Molecular Weight: 198.134 g/mol	logS: -1.63199	SlogP: 0.0148	Reactive groups: 0

Topological Properties
Globularity: 0.0314444	Sterimol/B1: 2.19739	Sterimol/B2: 3.19428	Sterimol/B3: 4.306
Sterimol/B4: 5.50246	Sterimol/L: 11.0118

Surface and Volume Properties
Accessible surface: 358.414	Positive charged surface: 167.273	Negative charged surface: 191.14	Volume: 155.75
Hydrophobic surface: 212.687	Hydrophilic surface: 145.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.